4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid

C21H18BrNO3S — CID 59536087

IUPAC4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid
SMILESCN(C(=O)CCc1ccccc1)c1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C21H18BrNO3S/c1-23(18(24)12-7-14-5-3-2-4-6-14)20-19(21(25)26)17(13-27-20)15-8-10-16(22)11-9-15/h2-6,8-11,13H,7,12H2,1H3,(H,25,26)
InChIKeyHAGNMJBMWPUTFT-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.47
Rot. Bonds6

About 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid (PubChem CID 59536087) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid
PubChem CID59536087
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC Name4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid
SMILESCN(C(=O)CCc1ccccc1)c1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C21H18BrNO3S/c1-23(18(24)12-7-14-5-3-2-4-6-14)20-19(21(25)26)17(13-27-20)15-8-10-16(22)11-9-15/h2-6,8-11,13H,7,12H2,1H3,(H,25,26)
InChIKeyHAGNMJBMWPUTFT-UHFFFAOYSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91085298
N-(2-bromophenyl)-N-methyl-3-phenylpropanamide
CID 66744699
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 158714017
4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid
CID 58295296
3-[3-(4-bromophenyl)propanoyl-methylamino]propanoic acid
CID 99849607
N-(2-chlorophenyl)-N-methyl-3-phenylpropanamide
CID 66744923
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide
CID 87208541
N-benzyl-2-[methyl(3-phenylpropanoyl)amino]benzamide
CID 3609594

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid (CID 59536087) is 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid is CN(C(=O)CCc1ccccc1)c1scc(-c2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is HAGNMJBMWPUTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c1-23(18(24)12-7-14-5-3-2-4-6-14)20-19(21(25)26)17(13-27-20)15-8-10-16(22)11-9-15/h2-6,8-11,13H,7,12H2,1H3,(H,25,26).
What are the key properties of 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 444.35 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59536087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).